penconazole_CONF43_gas

Title:	penconazole_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435319
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF43_gas
Cl	0.613790	0.156013	2.508289
Cl	3.920195	3.296134	-0.269579
N	-1.322760	-2.832208	-0.712468
N	-1.883894	-3.236406	0.427892
N	-2.836258	-4.269691	-1.319057
C	-0.799304	-0.468628	-0.197982
C	-1.994241	0.050584	-1.002175
C	-0.294122	-1.822430	-0.713867
C	0.368619	0.487424	-0.182188
C	-2.503780	1.417919	-0.554033
C	1.069510	0.818938	0.975355
C	0.825953	1.056054	-1.369999
C	-2.936266	1.463126	0.905542
C	2.157113	1.681194	0.960535
C	1.908529	1.914509	-1.419034
C	-1.906275	-3.453938	-1.746326
C	2.569372	2.224708	-0.241715
C	-2.783706	-4.098434	0.017416
H	-1.133654	-0.636518	0.826448
H	-1.750588	0.084903	-2.069785
H	-2.808119	-0.673779	-0.907998
H	0.536588	-2.168352	-0.096907
H	0.073425	-1.733035	-1.738307
H	-1.741035	2.180469	-0.733418
H	-3.351141	1.687127	-1.189640
H	0.311402	0.826337	-2.294983
H	-3.389926	2.424124	1.147333
H	-2.097754	1.324702	1.588968
H	-3.671368	0.686744	1.126060
H	2.673843	1.921282	1.878704
H	2.232873	2.338944	-2.358595
H	-1.619947	-3.287038	-2.773821
H	-3.422825	-4.625185	0.708746

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.731195
Cl2	C17	1.724370
N3	C8	1.441440
N3	N4	1.333667
N3	C16	1.340112
N4	C18	1.311962
N5	C16	1.308770
N5	C18	1.348425
C6	C8	1.534316
C6	C9	1.509413
C6	H19	1.090612
C6	C7	1.531072
C7	H20	1.095598
C7	H21	1.093603
C7	C10	1.526455
C8	H22	1.091046
C8	H23	1.092044
C9	C11	1.393218
C9	C12	1.394055
C10	C13	1.522973
C10	H24	1.093362
C10	H25	1.092927
C11	C14	1.388015
C12	H26	1.083110
C12	C15	1.382505
C13	H27	1.089857
C13	H28	1.090566
C13	H29	1.091683
C14	C17	1.382306
C14	H30	1.080595
C15	H31	1.080796
C15	C17	1.385286
C16	H32	1.079623
C18	H33	1.078831

Total SCF energy

	Value	Units
Total Energy	-1589.14284697	Eh
Nuclear Repulsion	1535.58668005	Eh
Electronic Energy	-3124.72952702	Eh
One Electron Energy	-5227.76521583	Eh
Two Electron Energy	2103.03568881	Eh
Potential Energy	-3174.01880128	Eh
Kinetic Energy	1584.87595431	Eh
Virial Ratio	2.00269226
Dispersion correction	-0.017225104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.28999	24.65967	0.36968
y	-4.08850	4.81510	0.72660
z	-9.27812	8.50656	-0.77156
μ [Debye]			2.85306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14284697	Eh
Final Single Point Energy	-1589.16007207
Nuclear Repulsion	1535.58668005	Eh
Dispersion correction	-0.017225104	Eh

Report data

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